About the Shape of the Crystallization Front of the Semiconductor Nanowires.

During the nanowire (NW) formation, the growth steps reaching the crystallization front (CF) under the catalytic drop are either absorbed by the three-phase line or accumulated in front of it, curving the surface of the front. In this paper, we have analyzed the conditions leading to a change of shape of the crystallization front of the NWs under the catalyst drop as well as the reasons for the formation of atomically smooth (singular) and curved (nonsingular) regions. A model explaining the curvature of the crystallization front under the drop in the process of NW growth is proposed.

Molecular dynamics simulation of surface segregation in a (110) B2-NiAl thin film.

Surface segregation in (110) B2-NiAl film approximately 3 nm thick is investigated by using molecular dynamics simulation with a reliable embedded-atom potential. The simulation is performed for the stoichiometric composition at a temperature of 1500 K, just below the melting temperature of the film model. It is found that the (110) surface is structurally stable but develops adatoms, vacancies and antisites.

Interdiffusion and surface-sandwich ordering in initial Ni-core-Pd-shell nanoparticle.

Using molecular dynamics simulation ( approximately 1 mus) in combination with the embedded atom method we have investigated interdiffusion and structural transformations at 1000 K in an initial core-shell nanoparticle (diameter approximately 4.5 nm). This starting particle has the f.